# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350
loop_
_publ_author_name
_publ_author_address
_publ_author_footnote
'Jean-Pascal Sutter'
;
Laboratoire de Chimie de Coordination du CNRS,
Université Paul Sabatier,
205 route de Narbonne,
31077 Toulouse (France).
;
;
? # Footnote for author 1
;
'Jean-Pierre Costes'
;
Laboratoire de Chimie de Coordination du CNRS,
Université Paul Sabatier,
205 route de Narbonne,
31077 Toulouse (France).
;
;
? # Footnote 2
;
'Sebastien Dhers'
;
Laboratoire de Chimie de Coordination du CNRS,
Université Paul Sabatier,
205 route de Narbonne,
31077 Toulouse (France).
;
;
? # Footnote 2
;
'Carine Duhayon' '' ''
'S. Ramasesha' '' ''

_publ_contact_author_name        'Jean-Pascal Sutter'
_publ_contact_author_email       SUTTER@LCC-TOULOUSE.FR

_publ_section_title              
;
1-D hydrogen-bonded organization of hexanuclear
{3d-4f-5d} complexes: Evidence for slow relaxation of the magnetization
of [{LMe2Ni(H2O)Ln(H2O)4.5}2{W(CN)8}2] with Ln = Tb and Dy
;
_journal_coden_ASTM              ?
_journal_coeditor_code           ?
_journal_coeditor_name           ?
_journal_coeditor_notes          ?
_journal_date_accepted           ?
_journal_date_from_coeditor      ?
_journal_date_printers_final     ?
_journal_date_printers_first     ?
_journal_date_proofs_in          ?
_journal_date_proofs_out         ?

# PROCESSING SUMMARY (IUCr Office Use Only):
_journal_date_recd_electronic    ?
_journal_date_to_coeditor        ?
_journal_issue                   ?
_journal_page_first              ?
_journal_page_last               ?
_journal_suppl_publ_number       ?
_journal_suppl_publ_pages        ?
_journal_techeditor_code         ?
_journal_techeditor_notes        ?
_journal_volume                  ?
_journal_year                    ?
_publ_contact_author_address     
;
Laboratoire de Chimie de Coordination du CNRS,
Université Paul Sabatier,
205 route de Narbonne,
31077 Toulouse (France).
;
_publ_contact_author_fax         '(33) 561 55 30 03'

# Check this file using the IUCr facility at:
# http://checkcif.iucr.org/

# The content below is held in the file 'script/refcif.dat'. This is a text
# file which you may edit to reflect local conditions.
# Items which need looking at are represented by a '?'.
# Items for which there are choices are prefixed with 'choose from'.

_publ_contact_letter             
;
;
_publ_requested_category         EO # choose from: FI FM FO CI CM CO AD

# Attachment 'Cmpd2_CCDC655372.cif'

data_Cmpd_2
_database_code_depnum_ccdc_archive 'CCDC 655372'
_audit_creation_date             07-06-07
_audit_creation_method           CRYSTALS_ver_12.84

_chemical_name_systematic        ?
_chemical_melting_point          ?

_cell_length_a                   18.2699(4)
_cell_length_b                   26.9303(8)
_cell_length_c                   18.3479(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.658(2)
_cell_angle_gamma                90
_cell_volume                     9026.8(4)

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ni 0.3393 1.1124 12.8376 3.8785 7.2920 0.2565 4.4438 12.1763 2.3800 66.3421
1.0341 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Mo -1.6832 0.6857 3.7025 0.2772 17.2356 1.0958 12.8876 11.0040 3.7429 61.6584
4.3875 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
W -0.8490 6.8722 29.0818 1.7203 15.4300 9.2259 14.4327 0.3217 5.1198 57.0560
9.8875 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Tb -0.1723 4.1537 25.8976 2.2426 18.2185 0.1961 14.3167 12.6648 2.9535 115.3620
3.5822 'International Tables Vol C 4.2.6.8 and 6.1.1.4'

_cell_formula_units_Z            4

_chemical_formula_sum            'C58 H100 N20 Ni2 O34 Tb2 W2'
_chemical_formula_moiety         'C58 H70 N20 Ni2 O19 Tb2 W2, 15(H2 O) '
_chemical_compound_source        ?
_chemical_formula_weight         2424.52

_cell_measurement_reflns_used    8387
_cell_measurement_theta_min      3
_cell_measurement_theta_max      29
_cell_measurement_temperature    180

_exptl_crystal_description       planar
_exptl_crystal_colour            greenish-yellow
_exptl_crystal_size_min          0.05
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_max          0.35

_exptl_crystal_density_diffrn    1.78
_exptl_crystal_density_meas      ?
# Non-dispersive F(000):
_exptl_crystal_F_000             4568
_exptl_absorpt_coefficient_mu    4.58

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.21
_exptl_absorpt_correction_T_max  0.80
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_cell_refinement       'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  ?
_diffrn_standards_interval_count ?
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      180
_diffrn_reflns_number            84557
_reflns_number_total             24353
_diffrn_reflns_av_R_equivalents  0.083
# Number of reflections with Friedels Law is 24353
# Number of reflections without Friedels Law is 0
# Theoretical number of reflections is about 24162

_diffrn_reflns_theta_min         2.608
_diffrn_reflns_theta_max         29.077
_diffrn_measured_fraction_theta_max 0.995

_diffrn_reflns_theta_full        28.495
_diffrn_measured_fraction_theta_full 0.996

_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       25
_reflns_limit_h_min              -24
_reflns_limit_h_max              24
_reflns_limit_k_min              0
_reflns_limit_k_max              36
_reflns_limit_l_min              0
_reflns_limit_l_max              25

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -1.54
_refine_diff_density_max         2.17

_refine_ls_number_reflns         10064
_refine_ls_number_restraints     0
_refine_ls_number_parameters     968

#_refine_ls_R_factor_ref 0.0319
_refine_ls_wR_factor_ref         0.0370
_refine_ls_goodness_of_fit_ref   1.1194

#_reflns_number_all 24014
_refine_ls_R_factor_all          0.0903
_refine_ls_wR_factor_all         0.0675

# The I/u(I) cutoff below was used for refinement as
# well as the _gt R-factors:
_reflns_threshold_expression     I>2.8σ(I)
_reflns_number_gt                10064
_refine_ls_R_factor_gt           0.0319
_refine_ls_wR_factor_gt          0.0370

_refine_ls_shift/su_max          0.001985

# choose from: rm (reference molecule of known chirality),
# ad (anomolous dispersion - Flack), rmad (rm and ad),
# syn (from synthesis), unk (unknown) or . (not applicable).
_chemical_absolute_configuration .

_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
0.889 0.199 0.618
;

_publ_section_abstract           
# Text of the abstract
# (a) The Abstract must be self-contained and comprehensible
# without the rest of the paper. This means no references
# to atom names or to compound numbers; compounds must be
# identified as the title compound, or by name or by some other
# means such as derivatives of each other (e.g. "the
# corresponding ketone").
# (b) The chemical formula of "the title compound" must be given.
# (c) Any crystallographic molecular symmetry should be
# mentioned, and also the presence of more than one molecule
# in the asymmetric unit (i.e. anything other than Z'=1).
;
?
;
_publ_section_comment            
# Text of the paper
# Note that atoms are referenced as N2, not N(2) or N~2~
# If text containing () occur within (), the outer ones should be []
# Figures should be referenced as Fih.
;
?
;
_publ_section_acknowledgements   # Acknowledgments
;
?
;
_publ_section_figure_captions    
# Captions to figures - Start each caption on a new line after a blank line
;
;

_publ_section_exptl_refinement   
# Some potentially useful phrases are donated by Bill Clegg:
;

The H atoms were located in a difference map, but those
attached to carbon atoms were repositioned geometrically.
The H atoms were initially refined with soft restraints on the
bond lengths and angles to regularise their geometry
(C---H in the range 0.93--0.98,
N---H in the range 0.86--0.89
N---H to 0.86
O---H = 0.82
Å)
and
Uiso(H) (in the range 1.2-1.5 times Ueq of the parent atom),
after which the positions were refined with riding constraints.
Hydrogen atoms could not be located on water molecules
;

_publ_section_exptl_prep         
# Brief details or a reference. Include solvent if known
;
?
;

# End of 'script/refcif.dat'

# Insert your own references if required - in alphabetical order
_publ_section_references         
;
Altomare, A., Cascarano, G., Giacovazzo, G., Guagliardi, A., Burla, M.C.,
Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435.

Betteridge, P.W., Carruthers, J.R., Cooper, R.I.,
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487.

Larson, A.C. (1970) Crystallographic Computing, Ed Ahmed, F.R.,
Munksgaard, Copenhagen, 291-294.

Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276,
edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326.
New York: Academic Press.

Oxford Diffraction, (2002). CrysAlis RED.

Oxford Diffraction, (2002). Xcalibur User Manual.

Prince, E.
Mathematical Techniques in Crystallography
and Materials Science
Springer-Verlag, New York, 1982.

Watkin D.J. (1994).
Acta Cryst, A50, 411-437.

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical
Crystallography Laboratory, Oxford, UK.
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atomsattached to an atom.

# ..._refinement_flags_...
# . no refinement constraints S special position constraint on site
# G rigid group refinement of site R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond) P partial occupancy constraint

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ni1 Ni 0.42948(5) 0.71559(3) 0.37158(5) 0.0154 1.0000 Uani . . . . . .
Ni2 Ni 0.99292(5) 0.73004(3) 0.38397(5) 0.0161 1.0000 Uani . . . . . .
Tb1 Tb 0.454098(19) 0.843603(13) 0.35952(2) 0.0159 1.0000 Uani . . . . . .
Tb2 Tb 0.962619(18) 0.857798(13) 0.35588(2) 0.0157 1.0000 Uani . . . . . .
W1 W 0.713271(15) 0.668128(11) 0.358120(17) 0.0142 1.0000 Uani . . . . . .
W2 W 0.301725(16) 1.032360(11) 0.355197(18) 0.0174 1.0000 Uani . . . . . .
C1 C 0.6001(4) 0.6901(3) 0.3593(4) 0.0202 1.0000 Uani . . . . . .
C2 C 0.8237(4) 0.6959(3) 0.3667(4) 0.0182 1.0000 Uani . . . . . .
C3 C 0.7048(4) 0.7292(3) 0.2809(4) 0.0236 1.0000 Uani . . . . . .
C4 C 0.7087(4) 0.7356(3) 0.4231(4) 0.0235 1.0000 Uani . . . . . .
C5 C 0.7450(5) 0.6408(4) 0.2540(6) 0.0390 1.0000 Uani . . . . . .
C6 C 0.7843(5) 0.6049(3) 0.3777(6) 0.0327 1.0000 Uani . . . . . .
C7 C 0.6946(6) 0.6447(4) 0.4676(5) 0.0376 1.0000 Uani . . . . . .
C8 C 0.6464(4) 0.6026(3) 0.3386(5) 0.0268 1.0000 Uani . . . . . .
C9 C 0.3453(4) 0.9587(3) 0.3562(4) 0.0237 1.0000 Uani . . . . . .
C10 C 0.2840(5) 1.0023(4) 0.4605(6) 0.0382 1.0000 Uani . . . . . .
C11 C 0.2042(5) 0.9888(4) 0.3399(6) 0.0382 1.0000 Uani . . . . . .
C12 C 0.2123(5) 1.0758(4) 0.3962(6) 0.0382 1.0000 Uani . . . . . .
C13 C 0.3023(5) 1.1017(4) 0.2971(6) 0.0382 1.0000 Uani . . . . . .
C14 C 0.3549(5) 1.0816(4) 0.4308(6) 0.0382 1.0000 Uani . . . . . .
C15 C 0.4155(5) 1.0350(4) 0.3245(6) 0.0382 1.0000 Uani . . . . . .
C16 C 0.2974(4) 1.0136(3) 0.2410(5) 0.0262 1.0000 Uani . . . . . .
C21 C 0.4076(5) 0.9013(3) 0.1922(5) 0.0339 1.0000 Uani . . . . . .
C22 C 0.3814(4) 0.8143(3) 0.1954(4) 0.0186 1.0000 Uani . . . . . .
C23 C 0.3457(5) 0.8156(3) 0.1289(5) 0.0276 1.0000 Uani . . . . . .
C24 C 0.3218(6) 0.7718(4) 0.0974(5) 0.0394 1.0000 Uani . . . . . .
C25 C 0.3340(5) 0.7276(3) 0.1324(5) 0.0305 1.0000 Uani . . . . . .
C26 C 0.3691(4) 0.7252(3) 0.2013(4) 0.0189 1.0000 Uani . . . . . .
C27 C 0.3921(4) 0.7696(3) 0.2335(4) 0.0173 1.0000 Uani . . . . . .
C28 C 0.3808(4) 0.6758(3) 0.2307(4) 0.0219 1.0000 Uani . . . . . .
C29 C 0.4200(5) 0.6121(3) 0.3099(5) 0.0251 1.0000 Uani . . . . . .
C30 C 0.3964(4) 0.5926(3) 0.3831(5) 0.0263 1.0000 Uani . . . . . .
C31 C 0.4407(5) 0.6158(3) 0.4460(5) 0.0267 1.0000 Uani . . . . . .
C32 C 0.4145(4) 0.6840(3) 0.5220(5) 0.0251 1.0000 Uani . . . . . .
C33 C 0.4051(4) 0.7354(3) 0.5467(5) 0.0220 1.0000 Uani . . . . . .
C34 C 0.3820(5) 0.7416(4) 0.6191(5) 0.0294 1.0000 Uani . . . . . .
C35 C 0.3755(4) 0.7880(4) 0.6492(5) 0.0318 1.0000 Uani . . . . . .
C36 C 0.3928(5) 0.8295(3) 0.6079(5) 0.0300 1.0000 Uani . . . . . .
C37 C 0.4151(4) 0.8242(3) 0.5379(4) 0.0201 1.0000 Uani . . . . . .
C38 C 0.4223(4) 0.7775(3) 0.5048(4) 0.0169 1.0000 Uani . . . . . .
C39 C 0.4358(5) 0.9120(3) 0.5252(5) 0.0324 1.0000 Uani . . . . . .
C40 C 0.3147(4) 0.6006(3) 0.3951(6) 0.0323 1.0000 Uani . . . . . .
C41 C 0.4140(5) 0.5367(3) 0.3835(6) 0.0397 1.0000 Uani . . . . . .
C51 C 1.0171(5) 0.9055(3) 0.1832(5) 0.0301 1.0000 Uani . . . . . .
C52 C 1.0362(4) 0.8172(3) 0.1960(4) 0.0200 1.0000 Uani . . . . . .
C53 C 1.0706(5) 0.8149(3) 0.1298(4) 0.0289 1.0000 Uani . . . . . .
C54 C 1.0933(5) 0.7693(4) 0.1040(5) 0.0354 1.0000 Uani . . . . . .
C55 C 1.0801(5) 0.7272(4) 0.1423(5) 0.0318 1.0000 Uani . . . . . .
C56 C 1.0466(4) 0.7293(3) 0.2119(4) 0.0204 1.0000 Uani . . . . . .
C57 C 1.0244(4) 0.7754(3) 0.2392(4) 0.0184 1.0000 Uani . . . . . .
C58 C 1.0347(4) 0.6816(3) 0.2475(5) 0.0238 1.0000 Uani . . . . . .
C59 C 1.0038(5) 0.6226(3) 0.3359(5) 0.0291 1.0000 Uani . . . . . .
C60 C 1.0333(4) 0.6087(3) 0.4107(5) 0.0275 1.0000 Uani . . . . . .
C61 C 0.9901(4) 0.6345(3) 0.4709(5) 0.0283 1.0000 Uani . . . . . .
C62 C 1.0102(4) 0.7068(3) 0.5381(5) 0.0257 1.0000 Uani . . . . . .
C63 C 1.0177(4) 0.7588(3) 0.5581(4) 0.0194 1.0000 Uani . . . . . .
C64 C 1.0410(5) 0.7681(4) 0.6297(5) 0.0314 1.0000 Uani . . . . . .
C65 C 1.0497(5) 0.8154(4) 0.6554(5) 0.0311 1.0000 Uani . . . . . .
C66 C 1.0383(5) 0.8559(4) 0.6089(5) 0.0302 1.0000 Uani . . . . . .
C67 C 1.0160(4) 0.8468(3) 0.5384(4) 0.0236 1.0000 Uani . . . . . .
C68 C 1.0033(4) 0.7985(3) 0.5105(4) 0.0198 1.0000 Uani . . . . . .
C69 C 1.0065(6) 0.9340(3) 0.5162(5) 0.0385 1.0000 Uani . . . . . .
C70 C 1.0216(6) 0.5529(3) 0.4209(6) 0.0418 1.0000 Uani . . . . . .
C71 C 1.1147(4) 0.6206(4) 0.4178(6) 0.0368 1.0000 Uani . . . . . .
N1 N 0.5405(3) 0.7035(2) 0.3608(4) 0.0229 1.0000 Uani . . . . . .
N2 N 0.8818(3) 0.7118(2) 0.3707(4) 0.0213 1.0000 Uani . . . . . .
N3 N 0.7009(4) 0.7615(3) 0.2412(5) 0.0397 1.0000 Uani . . . . . .
N4 N 0.7041(4) 0.7717(2) 0.4548(4) 0.0262 1.0000 Uani . . . . . .
N5 N 0.7584(6) 0.6233(4) 0.1988(5) 0.0603 1.0000 Uani . . . . . .
N6 N 0.8224(5) 0.5717(3) 0.3876(7) 0.0568 1.0000 Uani . . . . . .
N7 N 0.6867(7) 0.6287(4) 0.5243(5) 0.0630 1.0000 Uani . . . . . .
N8 N 0.6117(4) 0.5684(3) 0.3273(5) 0.0405 1.0000 Uani . . . . . .
N9 N 0.3754(4) 0.9205(3) 0.3586(4) 0.0245 1.0000 Uani . . . . . .
N10 N 0.2787(5) 0.9883(4) 0.5211(6) 0.0519 1.0000 Uani . . . . . .
N11 N 0.1521(5) 0.9659(4) 0.3346(5) 0.0519 1.0000 Uani . . . . . .
N12 N 0.1647(5) 1.0981(4) 0.4209(5) 0.0519 1.0000 Uani . . . . . .
N13 N 0.3019(5) 1.1389(4) 0.2691(5) 0.0519 1.0000 Uani . . . . . .
N14 N 0.3832(5) 1.1074(4) 0.4721(5) 0.0519 1.0000 Uani . . . . . .
N15 N 0.4755(5) 1.0323(4) 0.3095(5) 0.0519 1.0000 Uani . . . . . .
N16 N 0.2957(5) 1.0032(4) 0.1803(6) 0.0519 1.0000 Uani . . . . . .
N17 N 0.4055(3) 0.6649(2) 0.2951(3) 0.0193 1.0000 Uani . . . . . .
N18 N 0.4274(3) 0.6694(2) 0.4572(4) 0.0211 1.0000 Uani . . . . . .
N19 N 1.0153(3) 0.6745(3) 0.3145(4) 0.0238 1.0000 Uani . . . . . .
N20 N 0.9991(3) 0.6888(2) 0.4750(4) 0.0203 1.0000 Uani . . . . . .
O1 O 0.4057(3) 0.8559(2) 0.2328(3) 0.0246 1.0000 Uani . . . . . .
O2 O 0.4250(3) 0.77155(19) 0.2985(3) 0.0179 1.0000 Uani . . . . . .
O3 O 0.4456(3) 0.7751(2) 0.4374(3) 0.0206 1.0000 Uani . . . . . .
O4 O 0.4330(3) 0.8631(2) 0.4921(3) 0.0232 1.0000 Uani . . . . . .
O5 O 0.3227(3) 0.8294(2) 0.3765(3) 0.0218 1.0000 Uani . . . . . .
O6 O 0.5207(3) 0.9224(2) 0.3562(4) 0.0351 1.0000 Uani . . . . . .
O7 O 0.5718(3) 0.8322(2) 0.4200(3) 0.0255 1.0000 Uani . . . . . .
O8 O 0.5535(3) 0.8338(2) 0.2706(3) 0.0308 1.0000 Uani . . . . . .
O9 O 0.3119(3) 0.73090(19) 0.3885(3) 0.0194 1.0000 Uani . . . . . .
O10 O 1.0111(3) 0.8615(2) 0.2277(3) 0.0238 1.0000 Uani . . . . . .
O11 O 0.9928(3) 0.78130(19) 0.3035(3) 0.0176 1.0000 Uani . . . . . .
O12 O 0.9795(3) 0.79426(19) 0.4424(3) 0.0172 1.0000 Uani . . . . . .
O13 O 1.0042(3) 0.8847(2) 0.4879(3) 0.0261 1.0000 Uani . . . . . .
O14 O 1.0986(3) 0.8518(2) 0.3674(3) 0.0249 1.0000 Uani . . . . . .
O15 O 1.0096(3) 0.9400(2) 0.3490(3) 0.0254 1.0000 Uani . . . . . .
O16 O 0.8779(3) 0.9090(2) 0.2851(3) 0.0281 1.0000 Uani . . . . . .
O17 O 0.8537(3) 0.8149(2) 0.3130(4) 0.0312 1.0000 Uani . . . . . .
O18 O 0.8666(3) 0.8867(3) 0.4316(3) 0.0390 1.0000 Uani . . . . . .
O19 O 1.1090(3) 0.7492(2) 0.3953(3) 0.0221 1.0000 Uani . . . . . .
O20 O 0.2940(3) 0.2335(2) 0.2121(3) 0.0238 1.0000 Uani . . . . . .
O21 O 0.2952(3) 0.3379(2) 0.2311(3) 0.0305 1.0000 Uani . . . . . .
O22 O 0.2861(4) 0.3760(3) 0.0365(4) 0.0408 1.0000 Uani . . . . . .
O23 O 0.5865(5) 0.5109(3) 0.1968(4) 0.0558 1.0000 Uani . . . . . .
O24 O 0.7651(4) 0.3628(3) 0.1314(5) 0.0485 1.0000 Uani . . . . . .
O25 O 0.8384(4) 0.4486(3) 0.1655(7) 0.0783 1.0000 Uani . . . . . .
O26 O 0.7090(4) 0.6904(3) 0.0769(4) 0.0475 1.0000 Uani . . . . . .
O27 O 0.7154(4) 0.7780(3) 0.0025(4) 0.0424 1.0000 Uani . . . . . .
O28 O 0.7063(4) 0.8357(3) 0.1282(4) 0.0439 1.0000 Uani . . . . . .
O29 O 0.5851(4) 0.8933(3) 0.1576(5) 0.0573 1.0000 Uani . . . . . .
O30 O 0.8377(7) 0.9800(4) 0.0748(6) 0.0935 1.0000 Uani . . . . . .
O31 O 0.8327(5) 0.8926(3) 0.1498(4) 0.0578 1.0000 Uani . . . . . .
O32 O 0.2060(4) 0.9085(3) 0.1642(4) 0.0451 1.0000 Uani . . . . . .
O33 O 0.2812(7) 0.9983(4) 0.0156(5) 0.0861 1.0000 Uani . . . . . .
O34 O 0.6064(7) 0.9982(5) 0.2160(7) 0.0370 0.5000 Uani . . . . . .
O35 O 0.6791(7) 0.5556(5) 0.1073(8) 0.0404 0.5000 Uani . . . . . .
H211 H 0.4327 0.9261 0.2204 0.0510 1.0000 Uiso R . . . . .
H212 H 0.4331 0.8962 0.1472 0.0510 1.0000 Uiso R . . . . .
H213 H 0.3584 0.9120 0.1818 0.0509 1.0000 Uiso R . . . . .
H231 H 0.3383 0.8459 0.1054 0.0332 1.0000 Uiso R . . . . .
H241 H 0.2978 0.7723 0.0523 0.0481 1.0000 Uiso R . . . . .
H251 H 0.3188 0.6983 0.1105 0.0360 1.0000 Uiso R . . . . .
H281 H 0.3695 0.6491 0.2000 0.0270 1.0000 Uiso R . . . . .
H291 H 0.4726 0.6076 0.3073 0.0321 1.0000 Uiso R . . . . .
H292 H 0.3960 0.5927 0.2721 0.0320 1.0000 Uiso R . . . . .
H311 H 0.4928 0.6109 0.4373 0.0330 1.0000 Uiso R . . . . .
H312 H 0.4272 0.5986 0.4905 0.0331 1.0000 Uiso R . . . . .
H321 H 0.4108 0.6594 0.5575 0.0311 1.0000 Uiso R . . . . .
H341 H 0.3709 0.7138 0.6467 0.0352 1.0000 Uiso R . . . . .
H351 H 0.3599 0.7916 0.6969 0.0369 1.0000 Uiso R . . . . .
H361 H 0.3888 0.8610 0.6281 0.0380 1.0000 Uiso R . . . . .
H391 H 0.4501 0.9361 0.4895 0.0491 1.0000 Uiso R . . . . .
H392 H 0.4709 0.9120 0.5646 0.0490 1.0000 Uiso R . . . . .
H393 H 0.3887 0.9204 0.5437 0.0489 1.0000 Uiso R . . . . .
H401 H 0.2996 0.5858 0.4401 0.0500 1.0000 Uiso R . . . . .
H402 H 0.3041 0.6354 0.3955 0.0500 1.0000 Uiso R . . . . .
H403 H 0.2881 0.5854 0.3556 0.0499 1.0000 Uiso R . . . . .
H411 H 0.4018 0.5235 0.4303 0.0590 1.0000 Uiso R . . . . .
H412 H 0.4652 0.5325 0.3749 0.0589 1.0000 Uiso R . . . . .
H413 H 0.3860 0.5204 0.3461 0.0591 1.0000 Uiso R . . . . .
H511 H 0.9964 0.9330 0.2087 0.0441 1.0000 Uiso R . . . . .
H512 H 1.0674 0.9120 0.1737 0.0440 1.0000 Uiso R . . . . .
H513 H 0.9913 0.9008 0.1379 0.0441 1.0000 Uiso R . . . . .
H531 H 1.0784 0.8440 0.1031 0.0338 1.0000 Uiso R . . . . .
H541 H 1.1178 0.7673 0.0603 0.0430 1.0000 Uiso R . . . . .
H551 H 1.0926 0.6964 0.1229 0.0391 1.0000 Uiso R . . . . .
H581 H 1.0419 0.6531 0.2192 0.0281 1.0000 Uiso R . . . . .
H591 H 1.0265 0.6012 0.3002 0.0350 1.0000 Uiso R . . . . .
H592 H 0.9515 0.6162 0.3363 0.0349 1.0000 Uiso R . . . . .
H611 H 1.0046 0.6202 0.5175 0.0340 1.0000 Uiso R . . . . .
H612 H 0.9388 0.6278 0.4616 0.0340 1.0000 Uiso R . . . . .
H621 H 1.0139 0.6839 0.5761 0.0310 1.0000 Uiso R . . . . .
H641 H 1.0506 0.7413 0.6604 0.0361 1.0000 Uiso R . . . . .
H651 H 1.0628 0.8210 0.7042 0.0391 1.0000 Uiso R . . . . .
H661 H 1.0462 0.8884 0.6254 0.0379 1.0000 Uiso R . . . . .
H691 H 0.9958 0.9568 0.4777 0.0590 1.0000 Uiso R . . . . .
H692 H 1.0544 0.9405 0.5356 0.0590 1.0000 Uiso R . . . . .
H693 H 0.9706 0.9373 0.5539 0.0590 1.0000 Uiso R . . . . .
H701 H 1.0365 0.5434 0.4695 0.0641 1.0000 Uiso R . . . . .
H702 H 1.0503 0.5351 0.3860 0.0640 1.0000 Uiso R . . . . .
H703 H 0.9707 0.5453 0.4135 0.0640 1.0000 Uiso R . . . . .
H711 H 1.1317 0.6115 0.4656 0.0570 1.0000 Uiso R . . . . .
H712 H 1.1226 0.6553 0.4097 0.0570 1.0000 Uiso R . . . . .
H713 H 1.1406 0.6017 0.3818 0.0569 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 . N1 . 2.066(6) yes
Ni1 . N17 . 2.003(7) yes
Ni1 . N18 . 2.005(7) yes
Ni1 . O2 . 2.018(5) yes
Ni1 . O3 . 2.026(5) yes
Ni1 . O9 . 2.213(5) yes
Ni2 . N2 . 2.101(7) yes
Ni2 . N19 . 2.011(7) yes
Ni2 . N20 . 2.009(7) yes
Ni2 . O11 . 2.021(5) yes
Ni2 . O12 . 2.051(5) yes
Ni2 . O19 . 2.191(5) yes
Tb1 . N9 . 2.521(7) yes
Tb1 . O1 . 2.500(6) yes
Tb1 . O2 . 2.300(5) yes
Tb1 . O3 . 2.340(5) yes
Tb1 . O4 . 2.523(5) yes
Tb1 . O5 . 2.454(5) yes
Tb1 . O6 . 2.447(6) yes
Tb1 . O7 . 2.428(5) yes
Tb1 . O8 . 2.469(6) yes
Tb2 . O10 . 2.524(5) yes
Tb2 . O11 . 2.342(5) yes
Tb2 . O12 . 2.352(5) yes
Tb2 . O13 . 2.631(6) yes
Tb2 . O14 . 2.497(5) yes
Tb2 . O15 . 2.378(5) yes
Tb2 . O16 . 2.437(6) yes
Tb2 . O17 . 2.424(6) yes
Tb2 . O18 . 2.382(6) yes
W1 . C1 . 2.152(8) yes
W1 . C2 . 2.156(8) yes
W1 . C3 . 2.176(8) yes
W1 . C4 . 2.176(9) yes
W1 . C5 . 2.133(10) yes
W1 . C6 . 2.169(9) yes
W1 . C7 . 2.137(9) yes
W1 . C8 . 2.172(9) yes
W2 . C9 . 2.139(8) yes
W2 . C10 . 2.122(10) yes
W2 . C11 . 2.149(10) yes
W2 . C12 . 2.152(10) yes
W2 . C13 . 2.151(10) yes
W2 . C14 . 2.144(10) yes
W2 . C15 . 2.161(10) yes
W2 . C16 . 2.157(9) yes
C1 . N1 . 1.147(10) yes
C2 . N2 . 1.145(10) yes
C3 . N3 . 1.136(11) yes
C4 . N4 . 1.135(11) yes
C5 . N5 . 1.147(13) yes
C6 . N6 . 1.147(12) yes
C7 . N7 . 1.136(12) yes
C8 . N8 . 1.139(11) yes
C9 . N9 . 1.166(10) yes
C10 . N10 . 1.180(13) yes
C11 . N11 . 1.138(13) yes
C12 . N12 . 1.155(13) yes
C13 . N13 . 1.124(13) yes
C14 . N14 . 1.146(13) yes
C15 . N15 . 1.136(13) yes
C16 . N16 . 1.148(12) yes
C21 . O1 . 1.431(10) yes
C21 . H211 . 0.959 no
C21 . H212 . 0.963 no
C21 . H213 . 0.960 no
C22 . C23 . 1.378(11) yes
C22 . C27 . 1.404(11) yes
C22 . O1 . 1.386(9) yes
C23 . C24 . 1.381(13) yes
C23 . H231 . 0.932 no
C24 . C25 . 1.368(13) yes
C24 . H241 . 0.933 no
C25 . C26 . 1.413(12) yes
C25 . H251 . 0.925 no
C26 . C27 . 1.396(10) yes
C26 . C28 . 1.451(11) yes
C27 . O2 . 1.330(8) yes
C28 . N17 . 1.294(10) yes
C28 . H281 . 0.935 no
C29 . C30 . 1.508(12) yes
C29 . N17 . 1.470(10) yes
C29 . H291 . 0.972 no
C29 . H292 . 0.970 no
C30 . C31 . 1.536(12) yes
C30 . C40 . 1.526(11) yes
C30 . C41 . 1.539(12) yes
C31 . N18 . 1.479(10) yes
C31 . H311 . 0.975 no
C31 . H312 . 0.974 no
C32 . C33 . 1.466(12) yes
C32 . N18 . 1.276(11) yes
C32 . H321 . 0.934 no
C33 . C34 . 1.409(12) yes
C33 . C38 . 1.409(11) yes
C34 . C35 . 1.372(13) yes
C34 . H341 . 0.928 no
C35 . C36 . 1.388(13) yes
C35 . H351 . 0.931 no
C36 . C37 . 1.359(11) yes
C36 . H361 . 0.927 no
C37 . C38 . 1.404(10) yes
C37 . O4 . 1.384(10) yes
C38 . O3 . 1.314(9) yes
C39 . O4 . 1.450(10) yes
C39 . H391 . 0.960 no
C39 . H392 . 0.961 no
C39 . H393 . 0.956 no
C40 . H401 . 0.961 no
C40 . H402 . 0.959 no
C40 . H403 . 0.960 no
C41 . H411 . 0.958 no
C41 . H412 . 0.958 no
C41 . H413 . 0.957 no
C51 . O10 . 1.442(10) yes
C51 . H511 . 0.956 no
C51 . H512 . 0.955 no
C51 . H513 . 0.959 no
C52 . C53 . 1.377(11) yes
C52 . C57 . 1.395(11) yes
C52 . O10 . 1.406(9) yes
C53 . C54 . 1.382(13) yes
C53 . H531 . 0.936 no
C54 . C55 . 1.357(14) yes
C54 . H541 . 0.925 no
C55 . C56 . 1.423(11) yes
C55 . H551 . 0.932 no
C56 . C57 . 1.400(11) yes
C56 . C58 . 1.459(12) yes
C57 . O11 . 1.329(9) yes
C58 . N19 . 1.298(11) yes
C58 . H581 . 0.936 no
C59 . C60 . 1.515(13) yes
C59 . N19 . 1.468(10) yes
C59 . H591 . 0.967 no
C59 . H592 . 0.972 no
C60 . C61 . 1.533(12) yes
C60 . C70 . 1.528(12) yes
C60 . C71 . 1.526(11) yes
C61 . N20 . 1.472(10) yes
C61 . H611 . 0.973 no
C61 . H612 . 0.968 no
C62 . C63 . 1.453(12) yes
C62 . N20 . 1.269(11) yes
C62 . H621 . 0.933 no
C63 . C64 . 1.399(12) yes
C63 . C68 . 1.403(11) yes
C64 . C65 . 1.368(13) yes
C64 . H641 . 0.931 no
C65 . C66 . 1.398(13) yes
C65 . H651 . 0.935 no
C66 . C67 . 1.374(12) yes
C66 . H661 . 0.935 no
C67 . C68 . 1.417(11) yes
C67 . O13 . 1.394(10) yes
C68 . O12 . 1.323(9) yes
C69 . O13 . 1.426(10) yes
C69 . H691 . 0.955 no
C69 . H692 . 0.957 no
C69 . H693 . 0.961 no
C70 . H701 . 0.964 no
C70 . H702 . 0.961 no
C70 . H703 . 0.961 no
C71 . H711 . 0.958 no
C71 . H712 . 0.957 no
C71 . H713 . 0.961 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Ni1 . N17 . 91.8(3) yes
N1 . Ni1 . N18 . 90.3(3) yes
N17 . Ni1 . N18 . 96.9(3) yes
N1 . Ni1 . O2 . 94.9(2) yes
N17 . Ni1 . O2 . 92.1(2) yes
N18 . Ni1 . O2 . 169.4(2) yes
N1 . Ni1 . O3 . 92.6(2) yes
N17 . Ni1 . O3 . 170.4(2) yes
N18 . Ni1 . O3 . 91.6(2) yes
O2 . Ni1 . O3 . 79.0(2) yes
N1 . Ni1 . O9 . 176.9(2) yes
N17 . Ni1 . O9 . 91.2(2) yes
N18 . Ni1 . O9 . 88.8(2) yes
O2 . Ni1 . O9 . 85.5(2) yes
O3 . Ni1 . O9 . 84.5(2) yes
N2 . Ni2 . N19 . 87.5(2) yes
N2 . Ni2 . N20 . 90.7(3) yes
N19 . Ni2 . N20 . 96.1(3) yes
N2 . Ni2 . O11 . 94.7(2) yes
N19 . Ni2 . O11 . 92.5(2) yes
N20 . Ni2 . O11 . 170.0(2) yes
N2 . Ni2 . O12 . 97.8(2) yes
N19 . Ni2 . O12 . 170.2(2) yes
N20 . Ni2 . O12 . 92.1(2) yes
O11 . Ni2 . O12 . 78.9(2) yes
N2 . Ni2 . O19 . 178.8(2) yes
N19 . Ni2 . O19 . 91.8(2) yes
N20 . Ni2 . O19 . 90.3(2) yes
O11 . Ni2 . O19 . 84.3(2) yes
O12 . Ni2 . O19 . 82.7(2) yes
N9 . Tb1 . O1 . 71.9(2) yes
N9 . Tb1 . O2 . 124.1(2) yes
O1 . Tb1 . O2 . 65.30(18) yes
N9 . Tb1 . O3 . 127.6(2) yes
O1 . Tb1 . O3 . 130.36(18) yes
O2 . Tb1 . O3 . 67.40(18) yes
N9 . Tb1 . O4 . 75.0(2) yes
O1 . Tb1 . O4 . 144.35(18) yes
O2 . Tb1 . O4 . 127.49(18) yes
O3 . Tb1 . O4 . 64.12(18) yes
N9 . Tb1 . O5 . 64.5(2) yes
O1 . Tb1 . O5 . 78.63(19) yes
O2 . Tb1 . O5 . 73.14(18) yes
O3 . Tb1 . O5 . 74.21(18) yes
O4 . Tb1 . O5 . 75.49(18) yes
N9 . Tb1 . O6 . 64.7(2) yes
O1 . Tb1 . O6 . 91.9(2) yes
O2 . Tb1 . O6 . 146.3(2) yes
O3 . Tb1 . O6 . 137.3(2) yes
O4 . Tb1 . O6 . 85.7(2) yes
N9 . Tb1 . O7 . 127.5(2) yes
O1 . Tb1 . O7 . 138.03(19) yes
O2 . Tb1 . O7 . 108.32(19) yes
O3 . Tb1 . O7 . 71.71(19) yes
O4 . Tb1 . O7 . 74.36(18) yes
N9 . Tb1 . O8 . 120.5(2) yes
O1 . Tb1 . O8 . 69.80(19) yes
O2 . Tb1 . O8 . 75.83(19) yes
O3 . Tb1 . O8 . 111.93(19) yes
O4 . Tb1 . O8 . 141.37(19) yes
O5 . Tb1 . O6 . 128.73(19) yes
O5 . Tb1 . O7 . 141.73(19) yes
O6 . Tb1 . O7 . 71.5(2) yes
O5 . Tb1 . O8 . 142.66(19) yes
O6 . Tb1 . O8 . 72.9(2) yes
O7 . Tb1 . O8 . 68.52(19) yes
O10 . Tb2 . O11 . 64.29(18) yes
O10 . Tb2 . O12 . 127.83(17) yes
O11 . Tb2 . O12 . 66.87(17) yes
O10 . Tb2 . O13 . 138.23(18) yes
O11 . Tb2 . O13 . 123.55(18) yes
O12 . Tb2 . O13 . 62.92(17) yes
O10 . Tb2 . O14 . 73.88(19) yes
O11 . Tb2 . O14 . 74.85(18) yes
O12 . Tb2 . O14 . 76.88(18) yes
O13 . Tb2 . O14 . 70.32(18) yes
O10 . Tb2 . O15 . 77.46(19) yes
O11 . Tb2 . O15 . 135.26(18) yes
O12 . Tb2 . O15 . 131.94(19) yes
O13 . Tb2 . O15 . 72.07(19) yes
O14 . Tb2 . O15 . 72.87(18) yes
O10 . Tb2 . O16 . 73.04(19) yes
O11 . Tb2 . O16 . 115.49(19) yes
O12 . Tb2 . O16 . 148.09(18) yes
O13 . Tb2 . O16 . 120.65(19) yes
O14 . Tb2 . O16 . 135.03(19) yes
O10 . Tb2 . O17 . 90.7(2) yes
O11 . Tb2 . O17 . 69.13(18) yes
O12 . Tb2 . O17 . 88.43(19) yes
O13 . Tb2 . O17 . 131.1(2) yes
O14 . Tb2 . O17 . 143.98(19) yes
O10 . Tb2 . O18 . 143.0(2) yes
O11 . Tb2 . O18 . 134.9(2) yes
O12 . Tb2 . O18 . 86.3(2) yes
O13 . Tb2 . O18 . 65.1(2) yes
O14 . Tb2 . O18 . 135.3(2) yes
O15 . Tb2 . O16 . 70.88(19) yes
O15 . Tb2 . O17 . 136.2(2) yes
O16 . Tb2 . O17 . 65.4(2) yes
O15 . Tb2 . O18 . 89.7(2) yes
O16 . Tb2 . O18 . 70.0(2) yes
O17 . Tb2 . O18 . 74.8(2) yes
C1 . W1 . C2 . 143.4(3) yes
C1 . W1 . C3 . 74.8(3) yes
C2 . W1 . C3 . 81.1(3) yes
C1 . W1 . C4 . 73.8(3) yes
C2 . W1 . C4 . 73.3(3) yes
C3 . W1 . C4 . 73.9(3) yes
C1 . W1 . C5 . 112.0(4) yes
C2 . W1 . C5 . 85.5(3) yes
C3 . W1 . C5 . 72.3(4) yes
C4 . W1 . C5 . 142.3(3) yes
C1 . W1 . C6 . 142.0(3) yes
C2 . W1 . C6 . 72.7(3) yes
C3 . W1 . C6 . 137.7(3) yes
C4 . W1 . C6 . 126.3(3) yes
C5 . W1 . C6 . 73.1(4) yes
C1 . W1 . C7 . 84.7(4) yes
C2 . W1 . C7 . 101.1(3) yes
C3 . W1 . C7 . 145.6(3) yes
C4 . W1 . C7 . 74.0(3) yes
C5 . W1 . C7 . 142.0(4) yes
C1 . W1 . C8 . 71.7(3) yes
C2 . W1 . C8 . 144.8(3) yes
C3 . W1 . C8 . 118.1(3) yes
C4 . W1 . C8 . 138.0(3) yes
C5 . W1 . C8 . 74.4(3) yes
C6 . W1 . C7 . 73.4(4) yes
C6 . W1 . C8 . 73.9(3) yes
C7 . W1 . C8 . 79.6(4) yes
C9 . W2 . C10 . 72.5(3) yes
C9 . W2 . C11 . 78.7(3) yes
C10 . W2 . C11 . 77.0(4) yes
C9 . W2 . C12 . 141.8(3) yes
C10 . W2 . C12 . 76.4(4) yes
C11 . W2 . C12 . 73.1(4) yes
C9 . W2 . C13 . 143.7(3) yes
C10 . W2 . C13 . 141.6(4) yes
C11 . W2 . C13 . 114.7(4) yes
C12 . W2 . C13 . 73.1(4) yes
C9 . W2 . C14 . 113.8(3) yes
C10 . W2 . C14 . 73.8(4) yes
C11 . W2 . C14 . 142.3(4) yes
C12 . W2 . C14 . 77.1(4) yes
C13 . W2 . C14 . 77.2(4) yes
C9 . W2 . C15 . 71.0(3) yes
C10 . W2 . C15 . 114.0(4) yes
C11 . W2 . C15 . 141.6(4) yes
C12 . W2 . C15 . 144.0(4) yes
C13 . W2 . C15 . 80.3(4) yes
C9 . W2 . C16 . 78.5(3) yes
C10 . W2 . C16 . 142.2(4) yes
C11 . W2 . C16 . 74.0(3) yes
C12 . W2 . C16 . 116.6(4) yes
C13 . W2 . C16 . 73.9(4) yes
C14 . W2 . C15 . 73.6(4) yes
C14 . W2 . C16 . 141.7(4) yes
C15 . W2 . C16 . 77.2(3) yes
W1 . C1 . N1 . 177.6(6) yes
W1 . C2 . N2 . 178.2(6) yes
W1 . C3 . N3 . 179.1(8) yes
W1 . C4 . N4 . 176.9(7) yes
W1 . C5 . N5 . 175.0(8) yes
W1 . C6 . N6 . 179.2(8) yes
W1 . C7 . N7 . 174.6(9) yes
W1 . C8 . N8 . 179.0(8) yes
W2 . C9 . N9 . 173.6(7) yes
W2 . C10 . N10 . 174.3(9) yes
W2 . C11 . N11 . 177.4(9) yes
W2 . C12 . N12 . 177.3(9) yes
W2 . C13 . N13 . 177.3(10) yes
W2 . C14 . N14 . 178.8(9) yes
W2 . C15 . N15 . 174.3(9) yes
W2 . C16 . N16 . 179.3(8) yes
O1 . C21 . H211 . 109.2 no
O1 . C21 . H212 . 109.8 no
H211 . C21 . H212 . 109.1 no
O1 . C21 . H213 . 109.4 no
H211 . C21 . H213 . 109.8 no
H212 . C21 . H213 . 109.4 no
C23 . C22 . C27 . 121.7(7) yes
C23 . C22 . O1 . 124.4(7) yes
C27 . C22 . O1 . 113.9(6) yes
C22 . C23 . C24 . 119.5(8) yes
C22 . C23 . H231 . 119.7 no
C24 . C23 . H231 . 120.8 no
C23 . C24 . C25 . 119.9(8) yes
C23 . C24 . H241 . 120.0 no
C25 . C24 . H241 . 120.0 no
C24 . C25 . C26 . 121.8(8) yes
C24 . C25 . H251 . 119.5 no
C26 . C25 . H251 . 118.7 no
C25 . C26 . C27 . 118.2(7) yes
C25 . C26 . C28 . 115.9(7) yes
C27 . C26 . C28 . 125.8(7) yes
C22 . C27 . C26 . 118.9(7) yes
C22 . C27 . O2 . 118.2(7) yes
C26 . C27 . O2 . 122.9(7) yes
C26 . C28 . N17 . 126.7(7) yes
C26 . C28 . H281 . 116.8 no
N17 . C28 . H281 . 116.6 no
C30 . C29 . N17 . 116.7(6) yes
C30 . C29 . H291 . 107.0 no
N17 . C29 . H291 . 106.7 no
C30 . C29 . H292 . 108.5 no
N17 . C29 . H292 . 108.1 no
H291 . C29 . H292 . 109.6 no
C29 . C30 . C31 . 112.0(7) yes
C29 . C30 . C40 . 111.6(7) yes
C31 . C30 . C40 . 110.0(7) yes
C29 . C30 . C41 . 106.5(7) yes
C31 . C30 . C41 . 106.6(7) yes
C40 . C30 . C41 . 110.0(7) yes
C30 . C31 . N18 . 114.6(6) yes
C30 . C31 . H311 . 109.2 no
N18 . C31 . H311 . 108.4 no
C30 . C31 . H312 . 107.5 no
N18 . C31 . H312 . 107.7 no
H311 . C31 . H312 . 109.3 no
C33 . C32 . N18 . 127.1(8) yes
C33 . C32 . H321 . 116.5 no
N18 . C32 . H321 . 116.5 no
C32 . C33 . C34 . 116.2(7) yes
C32 . C33 . C38 . 124.3(7) yes
C34 . C33 . C38 . 119.3(8) yes
C33 . C34 . C35 . 121.0(8) yes
C33 . C34 . H341 . 119.2 no
C35 . C34 . H341 . 119.8 no
C34 . C35 . C36 . 119.6(8) yes
C34 . C35 . H351 . 120.1 no
C36 . C35 . H351 . 120.3 no
C35 . C36 . C37 . 120.2(8) yes
C35 . C36 . H361 . 119.8 no
C37 . C36 . H361 . 120.0 no
C36 . C37 . C38 . 122.2(8) yes
C36 . C37 . O4 . 124.7(7) yes
C38 . C37 . O4 . 113.1(7) yes
C33 . C38 . C37 . 117.6(7) yes
C33 . C38 . O3 . 123.4(7) yes
C37 . C38 . O3 . 119.0(7) yes
O4 . C39 . H391 . 109.7 no
O4 . C39 . H392 . 109.5 no
H391 . C39 . H392 . 109.3 no
O4 . C39 . H393 . 109.6 no
H391 . C39 . H393 . 109.6 no
H392 . C39 . H393 . 109.2 no
C30 . C40 . H401 . 110.9 no
C30 . C40 . H402 . 109.7 no
H401 . C40 . H402 . 109.8 no
C30 . C40 . H403 . 108.6 no
H401 . C40 . H403 . 108.9 no
H402 . C40 . H403 . 108.9 no
C30 . C41 . H411 . 108.5 no
C30 . C41 . H412 . 108.6 no
H411 . C41 . H412 . 110.0 no
C30 . C41 . H413 . 109.6 no
H411 . C41 . H413 . 110.1 no
H412 . C41 . H413 . 110.0 no
O10 . C51 . H511 . 109.0 no
O10 . C51 . H512 . 109.5 no
H511 . C51 . H512 . 109.5 no
O10 . C51 . H513 . 110.0 no
H511 . C51 . H513 . 109.5 no
H512 . C51 . H513 . 109.3 no
C53 . C52 . C57 . 122.7(8) yes
C53 . C52 . O10 . 123.9(7) yes
C57 . C52 . O10 . 113.4(6) yes
C52 . C53 . C54 . 118.9(8) yes
C52 . C53 . H531 . 119.9 no
C54 . C53 . H531 . 121.2 no
C53 . C54 . C55 . 120.8(8) yes
C53 . C54 . H541 . 120.0 no
C55 . C54 . H541 . 119.3 no
C54 . C55 . C56 . 120.7(8) yes
C54 . C55 . H551 . 120.0 no
C56 . C55 . H551 . 119.3 no
C55 . C56 . C57 . 119.2(8) yes
C55 . C56 . C58 . 115.6(7) yes
C57 . C56 . C58 . 125.1(7) yes
C56 . C57 . C52 . 117.7(7) yes
C56 . C57 . O11 . 123.7(7) yes
C52 . C57 . O11 . 118.6(7) yes
C56 . C58 . N19 . 126.7(7) yes
C56 . C58 . H581 . 116.8 no
N19 . C58 . H581 . 116.4 no
C60 . C59 . N19 . 115.3(7) yes
C60 . C59 . H591 . 108.4 no
N19 . C59 . H591 . 108.7 no
C60 . C59 . H592 . 106.8 no
N19 . C59 . H592 . 108.2 no
H591 . C59 . H592 . 109.3 no
C59 . C60 . C61 . 111.1(7) yes
C59 . C60 . C70 . 107.8(8) yes
C61 . C60 . C70 . 106.5(7) yes
C59 . C60 . C71 . 111.2(7) yes
C61 . C60 . C71 . 110.6(7) yes
C70 . C60 . C71 . 109.4(7) yes
C60 . C61 . N20 . 115.5(7) yes
C60 . C61 . H611 . 108.4 no
N20 . C61 . H611 . 108.6 no
C60 . C61 . H612 . 107.2 no
N20 . C61 . H612 . 107.6 no
H611 . C61 . H612 . 109.5 no
C63 . C62 . N20 . 127.8(8) yes
C63 . C62 . H621 . 116.3 no
N20 . C62 . H621 . 115.9 no
C62 . C63 . C64 . 115.9(7) yes
C62 . C63 . C68 . 124.1(7) yes
C64 . C63 . C68 . 120.0(8) yes
C63 . C64 . C65 . 121.6(8) yes
C63 . C64 . H641 . 118.9 no
C65 . C64 . H641 . 119.5 no
C64 . C65 . C66 . 120.0(8) yes
C64 . C65 . H651 . 120.5 no
C66 . C65 . H651 . 119.5 no
C65 . C66 . C67 . 118.4(8) yes
C65 . C66 . H661 . 120.7 no
C67 . C66 . H661 . 120.9 no
C66 . C67 . C68 . 123.3(8) yes
C66 . C67 . O13 . 122.6(8) yes
C68 . C67 . O13 . 114.1(7) yes
C67 . C68 . C63 . 116.5(7) yes
C67 . C68 . O12 . 118.1(7) yes
C63 . C68 . O12 . 125.4(7) yes
O13 . C69 . H691 . 108.9 no
O13 . C69 . H692 . 109.1 no
H691 . C69 . H692 . 109.6 no
O13 . C69 . H693 . 109.3 no
H691 . C69 . H693 . 109.7 no
H692 . C69 . H693 . 110.2 no
C60 . C70 . H701 . 109.8 no
C60 . C70 . H702 . 109.3 no
H701 . C70 . H702 . 109.6 no
C60 . C70 . H703 . 109.1 no
H701 . C70 . H703 . 109.7 no
H702 . C70 . H703 . 109.5 no
C60 . C71 . H711 . 109.3 no
C60 . C71 . H712 . 109.9 no
H711 . C71 . H712 . 110.1 no
C60 . C71 . H713 . 108.5 no
H711 . C71 . H713 . 109.7 no
H712 . C71 . H713 . 109.5 no
Ni1 . N1 . C1 . 169.9(6) yes
Ni2 . N2 . C2 . 171.0(6) yes
Tb1 . N9 . C9 . 173.0(6) yes
C29 . N17 . C28 . 116.7(7) yes
C29 . N17 . Ni1 . 119.5(5) yes
C28 . N17 . Ni1 . 123.7(5) yes
C31 . N18 . C32 . 117.6(7) yes
C31 . N18 . Ni1 . 119.4(5) yes
C32 . N18 . Ni1 . 123.0(6) yes
C59 . N19 . C58 . 115.8(7) yes
C59 . N19 . Ni2 . 120.5(5) yes
C58 . N19 . Ni2 . 123.4(6) yes
C61 . N20 . C62 . 116.4(7) yes
C61 . N20 . Ni2 . 120.0(6) yes
C62 . N20 . Ni2 . 123.6(6) yes
C21 . O1 . Tb1 . 125.9(5) yes
C21 . O1 . C22 . 116.3(6) yes
Tb1 . O1 . C22 . 117.4(4) yes
C27 . O2 . Tb1 . 124.7(5) yes
C27 . O2 . Ni1 . 125.5(5) yes
Tb1 . O2 . Ni1 . 107.4(2) yes
C38 . O3 . Tb1 . 124.1(5) yes
C38 . O3 . Ni1 . 123.6(5) yes
Tb1 . O3 . Ni1 . 105.6(2) yes
C39 . O4 . Tb1 . 126.0(5) yes
C39 . O4 . C37 . 116.2(6) yes
Tb1 . O4 . C37 . 117.8(4) yes
Tb2 . O10 . C51 . 126.1(5) yes
Tb2 . O10 . C52 . 118.1(4) yes
C51 . O10 . C52 . 115.8(6) yes
C57 . O11 . Tb2 . 125.2(5) yes
C57 . O11 . Ni2 . 124.8(5) yes
Tb2 . O11 . Ni2 . 107.4(2) yes
C68 . O12 . Tb2 . 127.9(5) yes
C68 . O12 . Ni2 . 121.8(5) yes
Tb2 . O12 . Ni2 . 106.0(2) yes
Tb2 . O13 . C69 . 126.8(5) yes
Tb2 . O13 . C67 . 116.9(5) yes
C69 . O13 . C67 . 115.8(7) yes


